which type of basis set has enough accuracy (6-31, 6-311G) for a reserch publucation (in view of optimun calculation time and highest accuracy) for opt+freq of dimond with 120 atom? (tetrahedral unit cell including rigid carbon strucure with hydrogen on surface). Dimond strucure was geometry optimized by hyperchem befor submit to gaussian.
Ali Khairbek
You must use a mixed of basis set
def2-TZVP for transition metal as Ag, Cu, Fe....
Def2-SVP for other elements H,C N,O....
https://doi.org/10.1007/s11144-022-02316-5
I can help you in DFT calculations,
I have workstation computer 32 processors 32 GB memory
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Parvin Beigiazaraghbelagh
I extremely recommended 6-311G because This method is more accurate
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